ChemSpider 2D Image | 1-[1-(2-Methylbenzyl)-4-piperidinyl]azepane | C19H30N2

1-[1-(2-Methylbenzyl)-4-piperidinyl]azepane

  • Molecular FormulaC19H30N2
  • Average mass286.455 Da
  • Monoisotopic mass286.240906 Da
  • ChemSpider ID705854

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[1-(2-Methylbenzyl)-4-piperidinyl]azepan [German] [ACD/IUPAC Name]
1-[1-(2-Methylbenzyl)-4-piperidinyl]azepane [ACD/IUPAC Name]
1-[1-(2-Méthylbenzyl)-4-pipéridinyl]azépane [French] [ACD/IUPAC Name]
1H-Azepine, hexahydro-1-[1-[(2-methylphenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
1-[1-(2-methylbenzyl)piperidin-4-yl]azepane
1-[1-(2-Methyl-benzyl)-piperidin-4-yl]-azepane
1-{1-[(2-METHYLPHENYL)METHYL]PIPERIDIN-4-YL}AZEPANE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 388.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.8±3.0 kJ/mol
Flash Point: 170.8±14.3 °C
Index of Refraction: 1.553
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 7.94
ACD/KOC (pH 7.4): 37.65
Polar Surface Area: 6 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 281.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-006  (Modified Grain method)
    Subcooled liquid VP: 2.64E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.36
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  328.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.400E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -7.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2553
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9817  (months      )
   Biowin4 (Primary Survey Model) :   2.7899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0814
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2351
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00352 Pa (2.64E-005 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0299 
       Mackay model           :  0.0638 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.5339 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.569 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0468 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.339E+005
      Log Koc:  5.369 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.872 (BCF = 745)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.346E+005  hours   (1.811E+004 days)
    Half-Life from Model Lake : 4.741E+006  hours   (1.976E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00746         1.14         1000       
   Water     8.35            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  11.4            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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